2-ethoxy-5-(2-propylsulfanylacetyl)benzoic acid

C14H18O4S — CID 82052395

IUPAC2-ethoxy-5-(2-propylsulfanylacetyl)benzoic acid
SMILESCCCSCC(=O)c1ccc(OCC)c(C(=O)O)c1
InChIInChI=1S/C14H18O4S/c1-3-7-19-9-12(15)10-5-6-13(18-4-2)11(8-10)14(16)17/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,17)
InChIKeyFPSJHCJXPGEABW-UHFFFAOYSA-N
MW282.36 g/mol
LogP3.11
Rot. Bonds8

About 2-ethoxy-5-(2-propylsulfanylacetyl)benzoic acid

2-ethoxy-5-(2-propylsulfanylacetyl)benzoic acid (PubChem CID 82052395) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-ethoxy-5-(2-propylsulfanylacetyl)benzoic acid.

Molecular Properties

Compound Name2-ethoxy-5-(2-propylsulfanylacetyl)benzoic acid
PubChem CID82052395
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name2-ethoxy-5-(2-propylsulfanylacetyl)benzoic acid
SMILESCCCSCC(=O)c1ccc(OCC)c(C(=O)O)c1
InChIInChI=1S/C14H18O4S/c1-3-7-19-9-12(15)10-5-6-13(18-4-2)11(8-10)14(16)17/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,17)
InChIKeyFPSJHCJXPGEABW-UHFFFAOYSA-N
XLogP3.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-5-(2-propan-2-ylsulfanylacetyl)benzoic acid
CID 82052368
1-(5-tert-butyl-2-ethoxyphenyl)-2-propylsulfanylethanone
CID 82053513
1-(3-bromo-4-methoxyphenyl)-2-propylsulfanylethanone
CID 43802116
2-ethoxy-5-(hydroxymethyl)benzoic acid
CID 163697379
1-(5-methyl-2-prop-2-enoxyphenyl)-2-propylsulfanylethanone
CID 82052126
2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid
CID 82052354
1-(4-methylsulfanylphenyl)-2-propylsulfanylethanone
CID 43802078
2-ethoxy-5-propan-2-yloxybenzoic acid
CID 152600647
5-cyano-2-ethoxybenzoic acid
CID 51712745
1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-propylsulfanylethanone
CID 82051274
1-(3-propylphenyl)-2-propylsulfanylethanone
CID 116543248
5-(2-carboxyethyl)-2-ethoxybenzoic acid
CID 82052360

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-(2-propylsulfanylacetyl)benzoic acid?
The IUPAC name of 2-ethoxy-5-(2-propylsulfanylacetyl)benzoic acid (CID 82052395) is 2-ethoxy-5-(2-propylsulfanylacetyl)benzoic acid.
What is the SMILES notation for 2-ethoxy-5-(2-propylsulfanylacetyl)benzoic acid?
The canonical SMILES for 2-ethoxy-5-(2-propylsulfanylacetyl)benzoic acid is CCCSCC(=O)c1ccc(OCC)c(C(=O)O)c1.
What is the InChIKey of 2-ethoxy-5-(2-propylsulfanylacetyl)benzoic acid?
The InChIKey is FPSJHCJXPGEABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-3-7-19-9-12(15)10-5-6-13(18-4-2)11(8-10)14(16)17/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,17).
What are the key properties of 2-ethoxy-5-(2-propylsulfanylacetyl)benzoic acid?
2-ethoxy-5-(2-propylsulfanylacetyl)benzoic acid has a molecular weight of 282.36 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-(2-propylsulfanylacetyl)benzoic acid is sourced from PubChem (CID 82052395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).